PC-Compounds ::= {
{
id {
id cid 431429
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42
},
element {
o,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
3,
3,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
18,
18,
19,
19,
19
},
aid2 {
3,
11,
13,
18,
19,
4,
7,
12,
5,
6,
8,
9,
10,
22,
23,
13,
20,
21,
11,
24,
25,
10,
14,
15,
26,
27,
28,
29,
30,
31,
32,
16,
33,
17,
34,
17,
35,
36,
37,
38,
39,
40,
41,
42
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 3,
above 1,
top 4,
bottom 7,
below 12,
parity any,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42
},
conformers {
{
x {
{ 70547, 10, -4 },
{ 87771, 10, -4 },
{ 63518, 10, -4 },
{ 53364, 10, -4 },
{ 50274, 10, -4 },
{ 45274, 10, -4 },
{ 70871, 10, -4 },
{ 57123, 10, -4 },
{ 40274, 10, -4 },
{ 37183, 10, -4 },
{ 67328, 10, -4 },
{ 61326, 10, -4 },
{ 80417, 10, -4 },
{ 33424, 10, -4 },
{ 27029, 10, -4 },
{ 23219, 10, -4 },
{ 2, 10, 0 },
{ 97316, 10, -4 },
{ 85579, 10, -4 },
{ 73719, 10, -4 },
{ 65942, 10, -4 },
{ 49422, 10, -4 },
{ 41125, 10, -4 },
{ 51824, 10, -4 },
{ 59387, 10, -4 },
{ 67513, 10, -4 },
{ 73466, 10, -4 },
{ 67375, 10, -4 },
{ 59967, 10, -4 },
{ 55277, 10, -4 },
{ 7757, 10, -3 },
{ 85347, 10, -4 },
{ 35408, 10, -4 },
{ 25182, 10, -4 },
{ 19088, 10, -4 },
{ 1394, 10, -3 },
{ 95469, 10, -4 },
{ 103235, 10, -4 },
{ 99164, 10, -4 },
{ 91628, 10, -4 },
{ 8422, 10, -3 },
{ 79529, 10, -4 }
},
y {
{ -8012, 10, -4 },
{ 10249, 10, -4 },
{ -325, 10, -4 },
{ -2647, 10, -4 },
{ -12158, 10, -4 },
{ 323, 10, -3 },
{ 6452, 10, -4 },
{ -20005, 10, -4 },
{ -12158, 10, -4 },
{ -2647, 10, -4 },
{ -17918, 10, -4 },
{ 9432, 10, -4 },
{ 3472, 10, -4 },
{ -20005, 10, -4 },
{ -325, 10, -4 },
{ -17918, 10, -4 },
{ -8012, 10, -4 },
{ 7269, 10, -4 },
{ 20005, 10, -4 },
{ 11959, 10, -4 },
{ 10212, 10, -4 },
{ 7838, 10, -4 },
{ 7838, 10, -4 },
{ -23223, 10, -4 },
{ -25778, 10, -4 },
{ -24116, 10, -4 },
{ -18797, 10, -4 },
{ 10791, 10, -4 },
{ 15481, 10, -4 },
{ 8073, 10, -4 },
{ -2036, 10, -4 },
{ -289, 10, -4 },
{ -25879, 10, -4 },
{ 5593, 10, -4 },
{ -22542, 10, -4 },
{ -6699, 10, -4 },
{ 135, 10, -3 },
{ 5421, 10, -4 },
{ 13187, 10, -4 },
{ 21364, 10, -4 },
{ 26055, 10, -4 },
{ 18646, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
9,
9,
10,
14,
15,
16
},
aid2 {
12,
10,
14,
15,
16,
17,
17
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 374, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 2
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 3
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value binary '00000371E07A20000000000000000000000000000001000000003040
00000000000048010000001E00000000000C44E198063200830004008002204200000200002000
0008880008008808242280B11086300026C00008A80790C0F00E80000000001000000000000000
200000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N,N-dimethyl-2-(1-methyl-4,9-dihydro-3H-indeno[2,1-c]pyran
-1-yl)ethanamine"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N,N-dimethyl-2-(1-methyl-4,9-dihydro-3H-indeno[2,1-c]pyran
-1-yl)ethanamine"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N,N-dimethyl-2-(1-methyl-4,9-dihydro-3H
I>-indeno[2,1-c]pyran-1-yl)ethanamine"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N,N-dimethyl-2-(1-methyl-4,9-dihydro-3H-indeno[2,1-c]pyran
-1-yl)ethanamine"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N,N-dimethyl-2-(1-methyl-4,9-dihydro-3H-indeno[2,1-c]pyran
-1-yl)ethanamine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "dimethyl-[2-(1-methyl-4,9-dihydro-3H-indeno[2,1-c]pyran-1-
yl)ethyl]amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C17H23NO/c1-17(9-10-18(2)3)16-12-13-6-4-5-7-14(13
)15(16)8-11-19-17/h4-7H,8-12H2,1-3H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "AMJPIGOYWBNJLP-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 21, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "257.177964357"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C17H23NO"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "257.37"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1(C2=C(CCO1)C3=CC=CC=C3C2)CCN(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1(C2=C(CCO1)C3=CC=CC=C3C2)CCN(C)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 125, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "257.177964357"
}
},
count {
heavy-atom 19,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}